99459 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 10 10 11 11 12 7 19 8 20 9 22 10 23 11 24 12 8 9 13 10 14 11 15 12 16 17 18 21 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 7 1 9 8 13 2 1 8 2 7 10 14 1 1 9 3 7 11 15 1 1 10 4 8 12 16 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 -0.6264 0.6213 -1.8857 2.0537 -4.3277 4.057 -0.6328 0.6652 -1.9352 1.9867 -3.1945 3.2184 -0.6684 0.664 -2.011 2.0267 -3.1979 -3.3118 -0.4264 0.6592 3.3366 -1.9183 2.8211 -4.355 -1.6186 1.7858 0.3893 -1.5005 0.2771 0.1467 -0.2524 0.4378 0.3797 -0.2193 -0.3828 0.5572 -0.2599 0.4953 1.4247 -0.3431 -1.4026 -0.4271 -1.6346 1.7509 1.5467 -0.5312 -1.9655 1.1753 -0.1131 -0.5698 1.4062 0.1109 0.1325 0.7081 -0.5405 -0.0862 -0.0279 -0.5062 -0.4255 -0.0884 -1.6366 1.0098 -0.3468 -1.5941 -0.0289 -1.5126 0.838 -1.541 -0.5626 1.717 -0.2645 -0.239 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001848300000005 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 22.7401 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.866 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10130415 120 17748826319321342852 10219947 1 18409451370894596556 11062470 55 17847061090493318029 124424 183 17458057175015622436 13380535 76 18412262860993093734 14325111 11 18413108338258252319 14993402 34 18412266146436820829 15775835 57 18343584036132593103 16945 1 18335434473027159892 20201158 50 17749109980473038234 20279233 1 17675930888785460499 20645477 70 18339355245809267495 21119208 17 11746933191790949593 22485316 2 15719109188534542976 23235685 24 18342734130607926655 23402539 116 16630519635669737085 2748010 2 18120089481656756044 29004967 10 18040724657905242372 3248919 1 17241058629615066444 5084963 1 18272654545472743901 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 211.74 6.43 1.23 0.83 0.75 0.14 0.15 -0.39 0.85 -0.33 -0.1 0.12 -0.09 -0.2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 402.288 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 129.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 5 15 28 6 31 27 21 20 23 3 13 10 7 29 14 11 25 19 17 32 4 1 2 24 30 22 9 26 12 18 8 16 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.68 10 0.34 11 0.28 12 0.45 19 0.4 2 -0.68 20 0.4 21 0.06 22 0.4 23 0.4 24 0.4 3 -0.68 4 -0.68 5 -0.68 6 -0.57 7 0.28 8 0.28 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 12 4 4 0 0 0 0 0 1 6